MMsINC Database Search


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MMsINC code: MMs00169211

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S₂

SMILES:

s1cc(nc1-c1cccnc1)-c1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C19H19N3O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-15(7-9-17)18-14-25-19(21-18)16-5-4-10-20-13-16/h4-10,13-14H,1-3,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7376 kcal/mol

Physical Properties
Molecular Weight: 385.512 g/mol	logS: -4.74492	SlogP: 4.0467	Reactive groups: 0

Topological Properties
Globularity: 0.0387765	Sterimol/B1: 3.09012	Sterimol/B2: 3.71507	Sterimol/B3: 4.97215
Sterimol/B4: 5.59145	Sterimol/L: 19.3095

Surface and Volume Properties
Accessible surface: 619.296	Positive charged surface: 374.538	Negative charged surface: 244.757	Volume: 350.375
Hydrophobic surface: 538.951	Hydrophilic surface: 80.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.